Information card for entry 4003104

Structure parameters

• Formula: C71 H49.5 B Co3 F5 N8.5 O16
• Calculated formula: C63 H36 Co3 F N7.5 O12
• Title of publication: Rational Design of Pore Size and Functionality in a Series of Isoreticular Zwitterionic Metal‒Organic Frameworks
• Authors of publication: Aulakh, Darpandeep; Islamoglu, Timur; Bagundes, Veronica F.; Varghese, Juby R.; Duell, Kyle; Joy, Monu; Teat, Simon J.; Farha, Omar K.; Wriedt, Mario
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 8332
• a: 32.2073 ± 0.001 Å
• b: 32.2073 ± 0.001 Å
• c: 32.2073 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 33409 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 217
• Hermann-Mauguin space group symbol: I -4 3 m
• Hall space group symbol: I -4 2 3
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.2471
• Weighted residual factors for all reflections included in the refinement: 0.2686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No